54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.770200 0.000000 0.000000 }, { -2.256732 14.887325 0.000000 }, { 2.256732 7.443667 12.892800 }] Ni 4.658575 6.802020 3.460428 0.933892 Ni 6.915308 7.039473 5.271866 0.935556 Ni 2.401841 8.489499 4.160507 0.935949 Ni 2.111625 15.528972 9.432372 0.933874 Ni -0.145108 15.291519 7.620934 0.935560 Ni 4.368359 13.841493 8.732293 0.935723 H 4.332928 11.813094 5.969366 0.143257 H 2.076194 14.150407 12.570480 0.143093 H -0.180538 18.698483 7.245754 0.143600 H 2.437272 10.517898 6.923434 0.143256 H 4.694006 8.180585 0.322320 0.143093 H 6.950738 3.632509 5.647046 0.143600 C 5.064110 9.347753 5.087499 0.641120 C 5.910385 10.234294 5.800471 -0.154910 C 0.521305 9.874765 6.072509 0.306556 C 5.402620 11.536190 6.193701 -0.180280 C 0.550643 7.175691 2.253661 0.641584 C 1.396918 7.349873 1.129409 -0.155961 C 2.778039 7.765229 1.304751 0.306531 C 3.145886 14.483139 12.698119 -0.179984 C 2.807376 5.807547 5.551640 0.640625 C 3.653651 4.746826 5.962920 -0.154893 C 5.034772 4.690998 5.515540 0.304912 C 0.889154 18.642655 6.893780 -0.179754 C 1.706090 12.983239 7.805301 0.641117 C 0.859815 12.096698 7.092329 -0.154913 C 6.248895 12.456227 6.820291 0.306555 C 1.367580 10.794802 6.699099 -0.180279 C 6.219557 15.155301 10.639139 0.641582 C 5.373282 14.981119 11.763391 -0.155963 C 3.992161 14.565763 11.588049 0.306527 C 3.624314 7.847853 0.194681 -0.179981 C 3.962824 16.523445 7.341160 0.640623 C 3.116549 17.584166 6.929880 -0.154896 C 1.735428 17.639994 7.377260 0.304912 C 5.881046 3.688337 5.999020 -0.179753 O 3.845474 9.696116 4.814172 -0.557927 O 5.504173 8.242369 4.689111 -0.548326 O 0.988449 8.659959 5.732139 -0.585134 O 6.102207 6.764801 2.088634 -0.556755 O 0.990706 7.383370 3.410146 -0.550178 O 3.245183 8.077863 2.526989 -0.583704 O 1.588740 5.870074 5.989995 -0.557408 O 3.247439 6.705253 4.793543 -0.548384 O 5.501916 5.593170 4.633672 -0.583008 O 2.924726 12.634876 8.078628 -0.557898 O 1.266027 14.088623 8.203689 -0.548325 O 5.781751 13.671033 7.160661 -0.585114 O 0.667993 15.566191 10.804166 -0.556752 O 5.779494 14.947622 9.482654 -0.550157 O 3.525017 14.253129 10.365811 -0.583680 O 5.181460 16.460918 6.902805 -0.557409 O 3.522761 15.625739 8.099257 -0.548366 O 1.268284 16.737822 8.259128 -0.583007 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Ni 4.658575 6.802020 3.460428 0.933892 95.470426 0.17016268E+04 0.52175059E+05 15.672513 12.380386 0.577210 2.093503 0.996543 42.608119 109.297238 0.591387 0.337781 -1.209364 -0.010049 -0.029386 -0.027112 0.041226 0.024577 0.007254 0.068365 -0.098992 0.065433 -0.067692 -0.034713 0.102406 20.077237 23.792317 -0.332977 -0.964786 14.003799 -5.281186 22.435595 1.737393 2 Ni 6.915308 7.039473 5.271866 0.935556 95.362335 0.16990646E+04 0.52077638E+05 15.663210 12.372697 0.574091 2.093038 0.996493 42.573853 109.194792 0.591445 0.337870 -1.209266 -0.009992 -0.008376 0.038863 0.040992 -0.005892 -0.024926 -0.026296 -0.026559 0.280148 -0.067212 -0.034775 0.101987 20.066023 23.773701 -0.669369 0.771466 24.891173 -1.010002 11.533194 1.735716 3 Ni 2.401841 8.489499 4.160507 0.935949 95.232479 0.16963349E+04 0.51969847E+05 15.645746 12.359873 0.579077 2.094694 0.996504 42.551106 109.088989 0.591996 0.337713 -1.209482 -0.010423 0.038065 -0.011417 0.041085 -0.018340 0.017456 -0.040905 -0.144052 -0.073265 -0.066994 -0.034202 0.101196 20.041985 23.749159 1.003764 0.195052 15.727689 6.280627 20.649107 1.737345 4 Ni 2.111625 15.528972 9.432372 0.933874 95.471844 0.17016564E+04 0.52176205E+05 15.672672 12.380498 0.577201 2.093496 0.996543 42.608447 109.298406 0.591384 0.337781 -1.209363 0.010049 0.029387 0.027112 0.041227 0.024577 0.007254 0.068369 -0.098992 0.065428 -0.067692 -0.034717 0.102409 20.077467 23.792696 -0.333063 -0.964839 14.003944 -5.281218 22.435762 1.737385 5 Ni -0.145108 15.291519 7.620934 0.935560 95.361724 0.16990535E+04 0.52077189E+05 15.663124 12.372640 0.574108 2.093045 0.996493 42.573766 109.194307 0.591448 0.337870 -1.209267 0.009993 0.008378 -0.038863 0.040992 -0.005888 -0.024928 -0.026302 -0.026554 0.280126 -0.067207 -0.034777 0.101984 20.065908 23.773697 -0.669298 0.771432 24.890931 -1.010055 11.533096 1.735721 6 Ni 4.368359 13.841493 8.732293 0.935723 95.250663 0.16967217E+04 0.51985015E+05 15.648063 12.361581 0.578724 2.094543 0.996505 42.554607 109.103897 0.591929 0.337729 -1.209459 0.010429 -0.038078 0.011416 0.041097 -0.018349 0.017465 -0.040916 -0.144053 -0.073256 -0.067002 -0.034203 0.101205 20.045127 23.753151 1.003775 0.195005 15.730032 6.281672 20.652197 1.737218 7 H 4.332928 11.813094 5.969366 0.143257 1.987777 0.16968911E+02 0.19832410E+03 2.487377 2.307407 -1.640320 2.083587 0.991489 4.154809 12.139567 0.445409 1.176591 -0.733895 -0.049941 0.017597 -0.013069 0.054539 -0.011071 0.010124 -0.003661 0.009326 -0.043059 -0.017811 -0.004392 0.022202 2.599775 3.519475 -0.241307 0.131110 2.308537 0.255873 1.971313 0.000144 8 H 2.076194 14.150407 12.570480 0.143093 1.991023 0.17002846E+02 0.19883233E+03 2.490834 2.310311 -1.638990 2.083887 0.991537 4.157648 12.153736 0.444929 1.177200 -0.733754 -0.049814 -0.020011 -0.008587 0.054365 0.014515 0.004628 0.009358 0.019266 -0.014679 -0.018193 -0.004401 0.022594 2.603599 3.525473 0.234725 0.143765 1.836056 0.018125 2.449266 0.000145 9 H -0.180538 18.698483 7.245754 0.143600 1.982917 0.16919696E+02 0.19761075E+03 2.483591 2.304294 -1.638247 2.084833 0.991457 4.150354 12.123394 0.445629 1.176832 -0.733837 -0.049821 0.002587 0.021312 0.054250 -0.003242 -0.014933 -0.005634 0.025332 0.004432 -0.018083 -0.004450 0.022534 2.595557 3.512638 0.007059 -0.273723 2.274018 -0.273295 2.000014 0.000144 10 H 2.437272 10.517898 6.923434 0.143256 1.987794 0.16969089E+02 0.19832672E+03 2.487391 2.307419 -1.640330 2.083582 0.991489 4.154829 12.139647 0.445408 1.176592 -0.733895 0.049941 -0.017598 0.013068 0.054540 -0.011072 0.010123 -0.003662 0.009326 -0.043059 -0.017810 -0.004392 0.022203 2.599791 3.519500 -0.241309 0.131111 2.308550 0.255876 1.971324 0.000144 11 H 4.694006 8.180585 0.322320 0.143093 1.991020 0.17002818E+02 0.19883195E+03 2.490834 2.310311 -1.638986 2.083890 0.991537 4.157644 12.153731 0.444928 1.177203 -0.733754 0.049814 0.020010 0.008588 0.054365 0.014515 0.004627 0.009358 0.019266 -0.014678 -0.018193 -0.004400 0.022594 2.603599 3.525474 0.234725 0.143764 1.836057 0.018125 2.449267 0.000144 12 H 6.950738 3.632509 5.647046 0.143600 1.982916 0.16919683E+02 0.19761057E+03 2.483591 2.304293 -1.638246 2.084834 0.991457 4.150353 12.123390 0.445629 1.176832 -0.733837 0.049821 -0.002587 -0.021312 0.054250 -0.003242 -0.014933 -0.005634 0.025332 0.004431 -0.018083 -0.004450 0.022534 2.595556 3.512637 0.007059 -0.273723 2.274018 -0.273294 2.000013 0.000144 13 C 5.064110 9.347753 5.087499 0.641120 25.493107 0.23383746E+03 0.47736566E+04 8.067046 5.473660 -0.029865 2.061867 0.999594 21.657998 60.705551 0.624448 0.480477 -1.012678 -0.030845 -0.036457 -0.044444 0.065236 -0.001811 -0.049955 -0.059472 -0.013846 0.176925 -0.075888 -0.028183 0.104072 10.606194 11.865302 1.245068 2.555556 12.961657 4.586867 6.991624 0.001339 14 C 5.910385 10.234294 5.800471 -0.154910 51.428077 0.51752212E+03 0.12612975E+05 11.841240 7.506128 -0.050744 1.961146 0.999100 29.505377 84.256156 0.615578 0.408258 -1.077602 -0.005721 0.047481 0.021876 0.052590 -0.011829 -0.007647 0.001141 -0.051649 0.014033 -0.032166 0.005739 0.026427 16.959381 16.550789 1.982073 3.535308 23.239249 9.272981 11.088104 0.010339 15 C 0.521305 9.874765 6.072509 0.306556 37.567284 0.36261980E+03 0.81741941E+04 9.985103 6.534807 -0.174172 1.955669 0.999413 25.687949 73.099388 0.615272 0.441616 -1.045217 0.026367 -0.091111 -0.008005 0.095187 -0.020943 -0.001712 -0.007309 -0.048705 -0.003741 -0.032065 -0.001802 0.033867 13.760776 12.971312 -0.087315 1.593116 19.417010 7.245190 8.894005 0.009368 16 C 5.402620 11.536190 6.193701 -0.180280 51.860275 0.55401792E+03 0.13794172E+05 11.906804 7.775942 -0.144165 1.908000 0.999359 31.512865 92.254087 0.601064 0.409273 -1.072270 -0.002433 -0.039359 -0.021520 0.044924 -0.024445 -0.016714 -0.023803 -0.037939 0.027803 -0.047562 0.010698 0.036864 16.602498 14.151144 1.413326 2.312919 24.462796 9.810391 11.193554 0.011790 17 C 0.550643 7.175691 2.253661 0.641584 25.470693 0.23360288E+03 0.47678052E+04 8.063795 5.471870 -0.035343 2.060325 0.999638 21.646697 60.672673 0.624369 0.480645 -1.012561 -0.029835 -0.019025 0.054731 0.065173 -0.042088 0.026835 -0.005364 -0.127987 -0.159195 -0.076271 -0.027929 0.104199 10.601470 11.859953 1.589904 -2.354589 4.510322 0.291701 15.434134 0.001336 18 C 1.396918 7.349873 1.129409 -0.155961 51.437675 0.51774816E+03 0.12618491E+05 11.836873 7.503827 -0.046402 1.962250 0.999098 29.516646 84.258480 0.616224 0.407829 -1.078002 -0.006233 -0.005105 -0.052049 0.052669 -0.000833 0.013672 0.006716 -0.036761 0.060987 -0.032267 0.006151 0.026116 16.952232 16.543292 2.069551 -3.481435 6.093092 0.625304 28.220311 0.010353 19 C 2.778039 7.765229 1.304751 0.306531 37.572760 0.36272050E+03 0.81767636E+04 9.985063 6.535103 -0.169697 1.956835 0.999415 25.689807 73.098177 0.615365 0.441534 -1.045300 0.025712 0.037679 0.082509 0.094279 0.008705 0.018357 0.015306 -0.034031 0.037611 -0.031141 -0.002517 0.033657 13.760267 12.972627 1.423393 -0.722441 5.250061 0.933588 23.058114 0.009368 20 C 3.145886 14.483139 12.698119 -0.179984 51.831715 0.55367607E+03 0.13783906E+05 11.903852 7.774435 -0.147234 1.907254 0.999370 31.503645 92.229368 0.601003 0.409367 -1.072179 -0.002267 0.000260 0.044753 0.044812 -0.002889 0.029281 0.013927 -0.054700 -0.024402 -0.047462 0.010773 0.036689 16.597040 14.151316 1.296815 -2.378454 6.013373 0.840313 29.626430 0.011782 21 C 2.807376 5.807547 5.551640 0.640625 25.522011 0.23411560E+03 0.47807926E+04 8.073022 5.476947 -0.032383 2.060515 0.999612 21.672044 60.755738 0.624250 0.480483 -1.012667 -0.030386 0.056752 -0.009621 0.065090 0.044042 0.023552 0.065357 -0.023003 0.149318 -0.076042 -0.028459 0.104501 10.615203 11.874566 -2.840052 -0.198636 12.468421 -4.883604 7.502621 0.001341 22 C 3.653651 4.746826 5.962920 -0.154893 51.341848 0.51668018E+03 0.12585789E+05 11.822684 7.496090 -0.046926 1.962514 0.999090 29.485825 84.144379 0.616550 0.407830 -1.078016 -0.005771 -0.042690 0.029425 0.052168 0.012470 -0.005466 -0.008677 -0.038205 0.051420 -0.031547 0.005798 0.025749 16.929943 16.523223 -4.048624 -0.049417 22.117278 -9.878134 12.149327 0.010341 23 C 5.034772 4.690998 5.515540 0.304912 37.620710 0.36324958E+03 0.81913815E+04 9.990713 6.538237 -0.169239 1.956725 0.999416 25.711498 73.163355 0.615470 0.441314 -1.045468 0.025826 0.052742 -0.074453 0.094826 0.012474 -0.016695 -0.008032 -0.021559 0.074439 -0.031653 -0.002211 0.033864 13.768737 12.977746 -1.335864 -0.873063 17.810630 -8.184890 10.517834 0.009372 24 C 0.889154 18.642655 6.893780 -0.179754 51.909900 0.55462222E+03 0.13813928E+05 11.918206 7.783348 -0.146667 1.907078 0.999382 31.524590 92.324808 0.600370 0.409607 -1.071978 -0.001493 0.038770 -0.022391 0.044796 0.027142 -0.012344 0.009590 -0.014765 0.101603 -0.048044 0.011193 0.036851 16.619342 14.160125 -2.712699 0.069064 23.035319 -10.664553 12.662582 0.011787 25 C 1.706090 12.983239 7.805301 0.641117 25.493243 0.23383875E+03 0.47736859E+04 8.067058 5.473665 -0.029849 2.061871 0.999594 21.658003 60.705428 0.624450 0.480475 -1.012680 0.030844 0.036458 0.044444 0.065236 -0.001810 -0.049954 -0.059470 -0.013844 0.176917 -0.075885 -0.028184 0.104069 10.606221 11.865346 1.245092 2.555573 12.961686 4.586877 6.991631 0.001338 26 C 0.859815 12.096698 7.092329 -0.154913 51.428216 0.51752373E+03 0.12613021E+05 11.841249 7.506132 -0.050745 1.961144 0.999100 29.505438 84.256299 0.615579 0.408257 -1.077603 0.005720 -0.047481 -0.021878 0.052591 -0.011828 -0.007647 0.001143 -0.051650 0.014034 -0.032167 0.005739 0.026428 16.959402 16.550778 1.982074 3.535295 23.239316 9.273004 11.088112 0.010338 27 C 6.248895 12.456227 6.820291 0.306555 37.567000 0.36261739E+03 0.81741198E+04 9.985038 6.534775 -0.174125 1.955686 0.999413 25.687801 73.098692 0.615276 0.441615 -1.045218 -0.026367 0.091110 0.008007 0.095186 -0.020944 -0.001716 -0.007306 -0.048702 -0.003738 -0.032066 -0.001798 0.033864 13.760680 12.971226 -0.087366 1.593070 19.416867 7.245135 8.893946 0.009368 28 C 1.367580 10.794802 6.699099 -0.180279 51.860636 0.55402084E+03 0.13794269E+05 11.906873 7.775972 -0.144192 1.907991 0.999359 31.512961 92.254592 0.601062 0.409274 -1.072269 0.002433 0.039357 0.021519 0.044922 -0.024447 -0.016716 -0.023807 -0.037943 0.027801 -0.047566 0.010697 0.036869 16.602611 14.151243 1.413359 2.312945 24.462977 9.810460 11.193615 0.011790 29 C 6.219557 15.155301 10.639139 0.641582 25.470760 0.23360346E+03 0.47678168E+04 8.063794 5.471868 -0.035316 2.060334 0.999638 21.646682 60.672498 0.624371 0.480644 -1.012563 0.029835 0.019024 -0.054730 0.065172 -0.042086 0.026835 -0.005362 -0.127988 -0.159194 -0.076271 -0.027927 0.104198 10.601474 11.859945 1.589911 -2.354552 4.510322 0.291707 15.434155 0.001339 30 C 5.373282 14.981119 11.763391 -0.155963 51.437593 0.51774814E+03 0.12618487E+05 11.836848 7.503820 -0.046392 1.962252 0.999098 29.516651 84.258401 0.616226 0.407829 -1.078003 0.006232 0.005105 0.052049 0.052669 -0.000832 0.013671 0.006717 -0.036759 0.060987 -0.032265 0.006149 0.026117 16.952194 16.543222 2.069545 -3.481412 6.093083 0.625309 28.220276 0.010345 31 C 3.992161 14.565763 11.588049 0.306527 37.572724 0.36272047E+03 0.81767558E+04 9.985034 6.535089 -0.169660 1.956846 0.999415 25.689758 73.097811 0.615368 0.441532 -1.045302 -0.025710 -0.037679 -0.082508 0.094278 0.008704 0.018356 0.015309 -0.034030 0.037619 -0.031140 -0.002519 0.033659 13.760229 12.972551 1.423382 -0.722444 5.250047 0.933604 23.058088 0.009375 32 C 3.624314 7.847853 0.194681 -0.179981 51.831648 0.55367478E+03 0.13783867E+05 11.903849 7.774428 -0.147234 1.907256 0.999370 31.503598 92.229236 0.601003 0.409368 -1.072179 0.002268 -0.000260 -0.044752 0.044810 -0.002889 0.029282 0.013928 -0.054701 -0.024397 -0.047463 0.010774 0.036689 16.597045 14.151307 1.296818 -2.378459 6.013374 0.840309 29.626455 0.011798 33 C 3.962824 16.523445 7.341160 0.640623 25.522034 0.23411594E+03 0.47807995E+04 8.073017 5.476945 -0.032358 2.060523 0.999612 21.672035 60.755637 0.624251 0.480482 -1.012668 0.030387 -0.056752 0.009620 0.065090 0.044042 0.023552 0.065356 -0.023006 0.149313 -0.076040 -0.028458 0.104498 10.615194 11.874541 -2.840044 -0.198633 12.468426 -4.883610 7.502615 0.001343 34 C 3.116549 17.584166 6.929880 -0.154896 51.342018 0.51668223E+03 0.12585852E+05 11.822706 7.496105 -0.046930 1.962511 0.999090 29.485895 84.144629 0.616550 0.407830 -1.078016 0.005772 0.042691 -0.029425 0.052169 0.012470 -0.005466 -0.008677 -0.038203 0.051418 -0.031545 0.005797 0.025748 16.929972 16.523260 -4.048629 -0.049420 22.117315 -9.878148 12.149342 0.010337 35 C 1.735428 17.639994 7.377260 0.304912 37.620770 0.36325020E+03 0.81913992E+04 9.990723 6.538242 -0.169240 1.956724 0.999416 25.711529 73.163471 0.615469 0.441314 -1.045468 -0.025826 -0.052742 0.074454 0.094826 0.012474 -0.016695 -0.008032 -0.021558 0.074439 -0.031653 -0.002211 0.033864 13.768751 12.977759 -1.335864 -0.873065 17.810649 -8.184900 10.517845 0.009377 36 C 5.881046 3.688337 5.999020 -0.179753 51.909866 0.55462191E+03 0.13813919E+05 11.918200 7.783346 -0.146666 1.907078 0.999382 31.524581 92.324774 0.600370 0.409607 -1.071978 0.001493 -0.038770 0.022392 0.044797 0.027142 -0.012344 0.009590 -0.014765 0.101602 -0.048044 0.011193 0.036851 16.619332 14.160117 -2.712692 0.069061 23.035304 -10.664544 12.662573 0.011794 37 O 3.845474 9.696116 4.814172 -0.557927 37.677180 0.50650849E+03 0.11983594E+05 8.911560 6.902488 0.409820 2.175402 0.998099 27.573089 71.659167 0.733922 0.352741 -1.145198 0.039463 -0.004387 -0.006557 0.040243 -0.003888 -0.002528 -0.031357 0.087724 0.028221 -0.062487 0.023087 0.039400 10.917437 17.215211 1.146350 3.329459 8.447682 2.265551 7.089417 0.045231 38 O 5.504173 8.242369 4.689111 -0.548326 46.192344 0.61723859E+03 0.15411819E+05 10.321689 7.726339 -0.044697 2.015402 0.999077 28.514586 77.245029 0.676363 0.362682 -1.132216 -0.008402 0.054320 0.000891 0.054973 0.005516 -0.036184 -0.024095 -0.026081 0.054134 -0.044706 -0.006553 0.051259 13.257131 12.122854 -2.655929 0.277551 19.442780 5.059996 8.205758 0.076155 39 O 0.988449 8.659959 5.732139 -0.585134 49.878912 0.61874941E+03 0.15422701E+05 10.793976 7.631416 0.056043 2.027353 0.999256 29.319610 78.749946 0.696199 0.352961 -1.142614 -0.049531 0.081657 0.045347 0.105724 -0.025712 -0.007727 0.026505 -0.061084 -0.008237 -0.038677 -0.015873 0.054550 14.836871 10.653520 -3.413004 -2.073490 23.611519 8.023023 10.245574 0.078618 40 O 6.102207 6.764801 2.088634 -0.556755 37.637696 0.50589779E+03 0.11965374E+05 8.905090 6.898125 0.413975 2.177073 0.998147 27.556653 71.601998 0.734196 0.352720 -1.145230 0.040207 -0.002816 0.007308 0.040963 -0.000171 0.004557 -0.009166 0.018350 -0.183872 -0.062493 0.022448 0.040044 10.908605 17.200159 2.308368 -2.652273 5.463555 -0.543620 10.062100 0.045272 41 O 0.990706 7.383370 3.410146 -0.550178 46.308704 0.61902724E+03 0.15468713E+05 10.340619 7.738981 -0.046045 2.014502 0.999111 28.553558 77.398343 0.675574 0.362818 -1.132033 -0.007874 -0.026440 -0.047390 0.054835 -0.034212 0.013066 0.006468 -0.058475 -0.042167 -0.044868 -0.007165 0.052034 13.283736 12.148310 1.571872 2.163502 6.644520 2.341619 21.058377 0.076293 42 O 3.245183 8.077863 2.526989 -0.583704 49.776665 0.61736207E+03 0.15379423E+05 10.780594 7.623798 0.052558 2.026914 0.999248 29.285823 78.635888 0.696421 0.353048 -1.142548 -0.049621 -0.001851 -0.094015 0.106322 0.005207 0.025686 0.001837 -0.011363 0.140046 -0.037894 -0.016830 0.054724 14.815741 10.640408 -0.089248 3.985156 6.631548 1.773914 27.175266 0.078478 43 O 1.588740 5.870074 5.989995 -0.557408 37.666061 0.50632068E+03 0.11978039E+05 8.909612 6.901111 0.413702 2.176575 0.998121 27.568198 71.643104 0.734011 0.352731 -1.145206 0.039348 0.007819 -0.000865 0.040127 0.004201 -0.002048 0.040623 0.072154 -0.019948 -0.062576 0.022927 0.039649 10.914722 17.209601 -3.455534 -0.672237 9.389489 -1.720506 6.145077 0.045185 44 O 3.247439 6.705253 4.793543 -0.548384 46.194472 0.61725006E+03 0.15412254E+05 10.322028 7.726549 -0.015321 2.024902 0.999170 28.515505 77.249169 0.676332 0.362695 -1.132200 -0.008438 -0.027376 0.045975 0.054170 0.028935 0.022775 0.018333 -0.015838 0.089650 -0.045723 -0.006406 0.052129 13.257399 12.123224 1.087533 -2.439105 15.397107 -7.395685 12.251865 0.076293 45 O 5.501916 5.593170 4.633672 -0.583008 49.737706 0.61671664E+03 0.15359215E+05 10.775237 7.619794 0.054731 2.027862 0.999266 29.271083 78.583856 0.696612 0.353047 -1.142558 -0.050440 -0.080147 0.048429 0.106362 0.019820 -0.017804 -0.029050 -0.057777 0.000663 -0.038154 -0.016930 0.055084 14.808455 10.633996 3.494497 -1.914436 20.493889 -9.778006 13.297479 0.078569 46 O 2.924726 12.634876 8.078628 -0.557898 37.675335 0.50647892E+03 0.11982711E+05 8.911249 6.902267 0.409837 2.175422 0.998099 27.572375 71.656583 0.733937 0.352739 -1.145201 -0.039457 0.004395 0.006558 0.040239 -0.003886 -0.002522 -0.031355 0.087735 0.028206 -0.062489 0.023082 0.039407 10.917029 17.214565 1.146295 3.329320 8.447361 2.265430 7.089161 0.045232 47 O 1.266027 14.088623 8.203689 -0.548325 46.192148 0.61723608E+03 0.15411734E+05 10.321641 7.726310 -0.044675 2.015409 0.999077 28.514561 77.244795 0.676366 0.362681 -1.132217 0.008403 -0.054320 -0.000892 0.054973 0.005517 -0.036184 -0.024093 -0.026080 0.054128 -0.044705 -0.006553 0.051257 13.257067 12.122834 -2.655904 0.277554 19.442661 5.059951 8.205707 0.076155 48 O 5.781751 13.671033 7.160661 -0.585114 49.877091 0.61872399E+03 0.15421905E+05 10.793719 7.631257 0.056030 2.027360 0.999255 29.319039 78.747935 0.696207 0.352961 -1.142615 0.049526 -0.081659 -0.045338 0.105719 -0.025712 -0.007733 0.026504 -0.061082 -0.008248 -0.038674 -0.015877 0.054551 14.836489 10.653290 -3.412945 -2.073470 23.610860 8.022761 10.245316 0.078617 49 O 0.667993 15.566191 10.804166 -0.556752 37.637706 0.50589775E+03 0.11965371E+05 8.905083 6.898118 0.413978 2.177072 0.998147 27.556685 71.602037 0.734197 0.352720 -1.145231 -0.040207 0.002817 -0.007307 0.040963 -0.000170 0.004556 -0.009166 0.018351 -0.183872 -0.062493 0.022448 0.040045 10.908602 17.200151 2.308364 -2.652280 5.463553 -0.543621 10.062101 0.045272 50 O 5.779494 14.947622 9.482654 -0.550157 46.307161 0.61900217E+03 0.15467923E+05 10.340370 7.738804 -0.046047 2.014511 0.999111 28.553030 77.396380 0.675584 0.362816 -1.132035 0.007871 0.026433 0.047389 0.054831 -0.034207 0.013067 0.006469 -0.058481 -0.042166 -0.044868 -0.007163 0.052032 13.283398 12.148001 1.571846 2.163520 6.644374 2.341535 21.057818 0.076292 51 O 3.525017 14.253129 10.365811 -0.583680 49.774608 0.61733298E+03 0.15378509E+05 10.780277 7.623597 0.052564 2.026926 0.999248 29.285205 78.633606 0.696434 0.353046 -1.142551 0.049627 0.001849 0.094010 0.106321 0.005200 0.025686 0.001841 -0.011365 0.140050 -0.037892 -0.016833 0.054725 14.815260 10.640065 -0.089255 3.984969 6.631379 1.773873 27.174337 0.078478 52 O 5.181460 16.460918 6.902805 -0.557409 37.666029 0.50632095E+03 0.11978047E+05 8.909603 6.901113 0.413707 2.176576 0.998121 27.568214 71.643146 0.734011 0.352731 -1.145206 -0.039349 -0.007817 0.000864 0.040127 0.004201 -0.002048 0.040621 0.072154 -0.019951 -0.062575 0.022925 0.039650 10.914703 17.209569 -3.455520 -0.672230 9.389472 -1.720508 6.145069 0.045184 53 O 3.522761 15.625739 8.099257 -0.548366 46.193295 0.61723179E+03 0.15411685E+05 10.321852 7.726431 -0.015355 2.024899 0.999170 28.515103 77.247800 0.676337 0.362694 -1.132200 0.008439 0.027372 -0.045975 0.054168 0.028932 0.022771 0.018333 -0.015844 0.089641 -0.045719 -0.006404 0.052123 13.257156 12.122984 1.087497 -2.439044 15.396863 -7.395537 12.251622 0.076291 54 O 1.268284 16.737822 8.259128 -0.583007 49.737793 0.61671789E+03 0.15359253E+05 10.775243 7.619797 0.054739 2.027863 0.999266 29.271131 78.583990 0.696612 0.353046 -1.142559 0.050440 0.080147 -0.048429 0.106363 0.019820 -0.017802 -0.029050 -0.057779 0.000665 -0.038154 -0.016929 0.055084 14.808464 10.634003 3.494492 -1.914433 20.493906 -9.778015 13.297483 0.078569 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.818888 The total net atomic charge of the unit cell is -0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 174662 The rms potential error without charges in kcal/mol is= 2.07828 The rms potential error with partial charges in kcal/mol is= 0.33152 The RRMSE value at monopole order= 0.15952 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33012 The RRMSE value at monopole order with cloud penetration is= 0.15884 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28771 The RRMSE value at dipole order= 0.13844 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27135 The RRMSE value at dipole order with cloud penetration= 0.13056 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.